REMARK Name = BDB045164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.916 0.075 1.915 0.00 0.00 -0.044 A ATOM 2 C LIG 1 0.098 -0.334 1.031 0.00 0.00 +0.049 A ATOM 3 C LIG 1 1.023 -1.308 1.412 0.00 0.00 +0.121 A ATOM 4 C LIG 1 0.932 -1.875 2.685 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.070 -1.478 3.570 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.992 -0.506 3.186 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.922 1.118 1.490 0.00 0.00 +0.040 C BRANCH 7 11 ATOM 8 C LIG 1 -6.129 -1.324 0.555 0.00 0.00 +0.403 C ATOM 9 N LIG 1 -5.136 -0.386 0.441 0.00 0.00 -0.267 N ATOM 10 C LIG 1 -3.901 -0.476 1.190 0.00 0.00 +0.115 C ATOM 11 C LIG 1 -2.982 0.560 0.535 0.00 0.00 +0.016 C ATOM 12 C LIG 1 -3.985 1.628 0.045 0.00 0.00 +0.022 C ATOM 13 C LIG 1 -5.173 0.779 -0.421 0.00 0.00 +0.115 C ATOM 14 O LIG 1 -6.072 -2.290 1.305 0.00 0.00 -0.226 OA BRANCH 8 15 ATOM 15 O LIG 1 -7.179 -1.051 -0.264 0.00 0.00 -0.451 OA BRANCH 15 17 ATOM 16 C LIG 1 -9.335 -1.565 -1.153 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -8.247 -2.001 -0.190 0.00 0.00 +0.230 C ENDBRANCH 15 17 ENDBRANCH 8 15 BRANCH 12 18 ATOM 18 C LIG 1 -3.429 2.526 -1.054 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 C LIG 1 -4.430 3.577 -1.440 0.00 0.00 +0.305 C ATOM 20 O LIG 1 -5.304 3.458 -2.280 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -4.310 4.702 -0.713 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -5.021 5.288 -1.051 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 O LIG 1 2.049 -1.788 0.647 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 2.191 -1.251 -0.671 0.00 0.00 +0.235 C BRANCH 24 25 ATOM 25 C LIG 1 3.398 -1.906 -1.341 0.00 0.00 +0.100 C BRANCH 25 26 ATOM 26 C LIG 1 4.688 -1.349 -0.853 0.00 0.00 +0.086 A ATOM 27 C LIG 1 5.394 -1.636 0.296 0.00 0.00 +0.126 A ATOM 28 C LIG 1 5.194 -2.534 1.445 0.00 0.00 +0.088 C ATOM 29 O LIG 1 6.517 -0.858 0.303 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 6.436 -0.130 -0.857 0.00 0.00 +0.228 A ATOM 31 N LIG 1 5.360 -0.389 -1.577 0.00 0.00 -0.214 NA BRANCH 30 32 ATOM 32 C LIG 1 7.523 0.808 -1.125 0.00 0.00 +0.037 A ATOM 33 C LIG 1 7.503 1.573 -2.301 0.00 0.00 +0.013 A ATOM 34 C LIG 1 8.529 2.479 -2.585 0.00 0.00 +0.001 A ATOM 35 C LIG 1 9.589 2.632 -1.694 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.624 1.880 -0.521 0.00 0.00 +0.001 A ATOM 37 C LIG 1 8.598 0.974 -0.239 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 12